XXV General Assembly and Congress of the
International Union of Crystallography - IUCr 2021
August 14 - 22, 2021 | Prague, Czech Republic
Conference Agenda
Overview and details of the sessions of this conference. Please select a date or location to show only sessions at that day or location. Please select a single session for detailed view (with abstracts and downloads if available).
Please note that all times are shown in the time zone of the conference. The current conference time is: 1st Nov 2024, 01:11:23am CET
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Session Overview |
| Session | ||
MS-88: Quantum crystallography research
Invited: Sophie E. Canton (Hungary), Simon Grabowsky (Switzerland)
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| Session Abstract | ||
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Large scale facilities including free electron lasers open new opportunities for advances in Quantum Crystallography Research. This is because of a very intense (brilliance) and focused beam and with a time structure that allows the measurement of very small or ultra-dilute samples at different time scales. It is possible to study transient species and fast chemical reactions as well as to perform also biological and geological studies. Additionally, neutron diffraction (spallation sources and reactors) plays a key role in quantum crystallographic research as the nature of neutron beams allow for interactions with the nuclei and the magnetic moment of unpaired electrons in the sample. Neutrons are scattered by all elements along with a deep penetration of the materials. Routinely, synchrotron and neutron facilities are complementary techniques which allow to analysis of the structural details of materials at the atomic scale. Contributions to this MS should go beyond the structural level and cover all quantum crystallography investigations resulting from experiments performed at large scale facilities including free electron lasers. | ||
| Introduction | ||
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2:45pm - 2:50pm
ID: 1818 / MS-88: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 790 / MS-88: 2 Physics and fundamental crystallography Invited lecture to session MS: Quantum crystallography research Keywords: synchrotron X-ray diffraction, experimental charge density, quantum crystallography, environmental effects, drug molecules Synchrotron experiments revealing the similarities and differences between crystal and enzyme environmental effects on the electron densities of protease inhibitors and ibuprofen derivatives University of Bern, Bern, Switzerland External Resource:
 3:20pm - 3:50pm
ID: 1565 / MS-88: 3 Physics and fundamental crystallography Invited lecture to session MS: Quantum crystallography in materials science, Quantum crystallography research Keywords: time-resolved XAS and WAXS, large scale facilities Visualizing the multiscale structural dynamics of photoexcited molecular complexes with ultrafast hard X-rays European XFEL, Schenefeld, Germany External Resource:
3:50pm - 4:10pm
ID: 549 / MS-88: 4 Bursary application Poster MS: Quantum crystallography research, Solid state reactions and dynamics Posters only: Solid state photochemistry - reactions, luminescence, optical property, etc Keywords: photocrystallography, spectroscopy, coinage-metal complexes, time-resolved studies Ultrafast photocrystallographic and spectroscopic studies of selected coinage-metal coordination compounds 1University of Warsaw, Warsaw, Poland; 2Warsaw Institute of Technology, Poland Bibliography
Szarejko, D., Kaminski, R., Laski, P. & Jarzembska, K. N. Seed-skewness algorithm for X-ray diffraction signal detection in time-resolved synchrotron Laue photocrystallography (2020). J. Synchrotron Rad. 27, 405-413 External Resource:
4:10pm - 4:30pm
ID: 1248 / MS-88: 5 All topics Oral/poster MS: Quantum crystallography research, Quantum crystallographic studies on intra/inter-molecular interactions Keywords: non-innocent ligand; coordination compound, nickel, quantum crystallography Electronic structure of (MePh3P)2[NiII(bdtCl2)2] . (CH3)2SO and (MePh3P)[NiIII(bdtCl2)2], (bdtCl2 - 3,6-dichlorobenzene-1,2-dithiolate) STU Bratislava, Bratislava, Slovak Republic External Resource:
4:30pm - 4:50pm
ID: 935 / MS-88: 6 Physics and fundamental crystallography Oral/poster MS: Quantum crystallography in materials science, Quantum crystallography research Keywords: carbonyl interaction, quantum crystallography, NCI index, interaction energy, natural orbitals Unusual carbonyl interactions in co-crystals of urea and dicarboxylic acids 1University of Göttingen, Göttingen, Germany; 2Jagiellonian University in Krakow, Krakow, Poland External Resource:
4:50pm - 5:10pm
ID: 960 / MS-88: 7 All topics Oral/poster MS: Quantum crystallography research Keywords: HAR, GAR Testing various variants of Hirshfeld atom like refinement. University of Warsaw, Warszawa, Poland External Resource:
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